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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'wilding' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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28n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048 | US9701664, Example 80)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)
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190n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PLK1 (unknown origin)


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50029085
PNG
(CHEBI:83405 | CHEMBL525191 | GDC-0879)
Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O
Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
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n/an/a<1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50430022
PNG
(CHEMBL2144069)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
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n/an/a<1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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n/an/a<1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase N


(Homo sapiens (Human))
BDBM50570849
PNG
(CHEMBL4854733)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(O)(=O)[C@@H](N)CCc1ccccc1 |r|
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM50570849
PNG
(CHEMBL4854733)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(O)(=O)[C@@H](N)CCc1ccccc1 |r|
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 2n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase N


(Homo sapiens (Human))
BDBM50570850
PNG
(CHEMBL4877339)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM50570850
PNG
(CHEMBL4877339)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 2.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addit...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 2.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addit...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase N


(Homo sapiens (Human))
BDBM50570851
PNG
(CHEMBL4853049)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 |r|
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n/an/a 8.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM50570851
PNG
(CHEMBL4853049)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 |r|
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n/an/a 8.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of APN (unknown origin) using A-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 2


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human ERAP2 using R-AMC as substrate incubated for 5 to 10 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234073
PNG
(CHEMBL4063330 | US9701664, Example 1)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h2-10,13-15H,11-12H2,1H3,(H,28,30)(H,29,31)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234073
PNG
(CHEMBL4063330 | US9701664, Example 1)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h2-10,13-15H,11-12H2,1H3,(H,28,30)(H,29,31)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 13n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/a 19n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/a 19n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234085
PNG
(CHEMBL4102297 | US9701664, Example 89)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN)ccc2c1
Show InChI InChI=1S/C28H26N4O5/c1-17-2-6-21(30-27(33)20-4-8-24-25(15-20)36-13-12-35-24)16-23(17)32-28(34)19-3-7-22-18(14-19)5-9-26(31-22)37-11-10-29/h2-9,14-16H,10-13,29H2,1H3,(H,30,33)(H,32,34)
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n/an/a 26n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234085
PNG
(CHEMBL4102297 | US9701664, Example 89)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN)ccc2c1
Show InChI InChI=1S/C28H26N4O5/c1-17-2-6-21(30-27(33)20-4-8-24-25(15-20)36-13-12-35-24)16-23(17)32-28(34)19-3-7-22-18(14-19)5-9-26(31-22)37-11-10-29/h2-9,14-16H,10-13,29H2,1H3,(H,30,33)(H,32,34)
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n/an/a 26n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 2


(Homo sapiens (Human))
BDBM50507430
PNG
(CHEMBL3937369)
Show SMILES C(CN1CCCCC1)Oc1ccc(Nc2cc(ncn2)-n2cnc3ncccc23)nc1
Show InChI InChI=1S/C22H24N8O/c1-2-9-29(10-3-1)11-12-31-17-6-7-19(24-14-17)28-20-13-21(26-15-25-20)30-16-27-22-18(30)5-4-8-23-22/h4-8,13-16H,1-3,9-12H2,(H,24,25,26,28)
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n/an/a 30n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition recombinant human HIPK2 (165 to 564 residues) after 5 mins in presence of [33P] ATP by Topcount method


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 31n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/a 33n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-...


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 1


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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n/an/a 33n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human ERAP1 using L-AMC as substrate incubated for 5 to 10 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pirin


(Homo sapiens (Human))
BDBM50507431
PNG
(CHEMBL4473676 | US9701664, Example 191)
Show SMILES CC(C)(C)N1CCN(Cc2ccc3cc(ccc3n2)C(=O)Nc2cc(NC(=O)c3ccc4OCCOc4c3)ccc2Cl)CC1
Show InChI InChI=1S/C34H36ClN5O4/c1-34(2,3)40-14-12-39(13-15-40)21-26-7-4-22-18-23(5-10-28(22)36-26)33(42)38-29-20-25(8-9-27(29)35)37-32(41)24-6-11-30-31(19-24)44-17-16-43-30/h4-11,18-20H,12-17,21H2,1-3H3,(H,37,41)(H,38,42)
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n/an/a 33n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-...


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/a 33n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-...


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/a 40n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSPA1A mRNA level preincubated for 1 hr followed by 17-AAG ad...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/a 40n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSPA1A mRNA level preincubated for 1 hr followed by 17-AAG ad...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 44n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-...


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pirin


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 44n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-...


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234090
PNG
(CHEMBL4069552 | US9701664, Example 2)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ccncc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-2-6-21(28-25(30)19-5-7-23-24(13-19)33-11-10-32-23)14-22(16)29-26(31)18-4-3-17-8-9-27-15-20(17)12-18/h2-9,12-15H,10-11H2,1H3,(H,28,30)(H,29,31)
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n/an/a 51n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234090
PNG
(CHEMBL4069552 | US9701664, Example 2)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ccncc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-2-6-21(28-25(30)19-5-7-23-24(13-19)33-11-10-32-23)14-22(16)29-26(31)18-4-3-17-8-9-27-15-20(17)12-18/h2-9,12-15H,10-11H2,1H3,(H,28,30)(H,29,31)
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n/an/a 51n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 68n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 68n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 100n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234083
PNG
(CHEMBL4070302 | US9701664, Example 81)
Show SMILES CCC(=O)NCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C31H30N4O6/c1-3-28(36)32-12-13-41-29-11-7-20-16-21(5-9-24(20)34-29)31(38)35-25-18-23(8-4-19(25)2)33-30(37)22-6-10-26-27(17-22)40-15-14-39-26/h4-11,16-18H,3,12-15H2,1-2H3,(H,32,36)(H,33,37)(H,35,38)
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n/an/a 115n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234083
PNG
(CHEMBL4070302 | US9701664, Example 81)
Show SMILES CCC(=O)NCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C31H30N4O6/c1-3-28(36)32-12-13-41-29-11-7-20-16-21(5-9-24(20)34-29)31(38)35-25-18-23(8-4-19(25)2)33-30(37)22-6-10-26-27(17-22)40-15-14-39-26/h4-11,16-18H,3,12-15H2,1-2H3,(H,32,36)(H,33,37)(H,35,38)
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n/an/a 120n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 1


(Homo sapiens (Human))
BDBM50570849
PNG
(CHEMBL4854733)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(O)(=O)[C@@H](N)CCc1ccccc1 |r|
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ERAP1 (unknown origin) using L-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 1


(Homo sapiens (Human))
BDBM50570849
PNG
(CHEMBL4854733)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(O)(=O)[C@@H](N)CCc1ccccc1 |r|
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TBA

Assay Description
Inhibition of ERAP1 (unknown origin) using L-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 160n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmic reticulum aminopeptidase 1


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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TBA

Assay Description
Inhibition of ERAP1 (unknown origin) using L-AMC as substrate


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128050
BindingDB Entry DOI: 10.7270/Q2445R98
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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